All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn

doi:10.1088/1674-1056/acbe34

中国物理B ›› 2023, Vol. 32 ›› Issue (9): 93101-93101.doi: 10.1088/1674-1056/acbe34

All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn

Antônio Canal Neto, Francisco E. Jorge^†, and Henrique R. C. da Cruz

Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil

收稿日期:2022-12-12 修回日期:2023-02-13 接受日期:2023-02-23 发布日期:2023-09-07
通讯作者: Francisco E. Jorge E-mail:francisco.jorge@ufes.br
基金资助:
Project supported by the Conselho Nacional de Desenvolvimento Científico Tecnológico (Brazilian Agency).

All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn

Antônio Canal Neto, Francisco E. Jorge^†, and Henrique R. C. da Cruz

Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil

Received:2022-12-12 Revised:2023-02-13 Accepted:2023-02-23 Published:2023-09-07
Contact: Francisco E. Jorge E-mail:francisco.jorge@ufes.br
Supported by:
Project supported by the Conselho Nacional de Desenvolvimento Científico Tecnológico (Brazilian Agency).

摘要/Abstract

摘要： Segmented all-electron basis set of triple zeta valence quality plus polarization functions (TZP) for the elements of the fifth row to be used together with the zero-order regular approximation (ZORA) is carefully constructed. To correctly describe electrons distant from atomic nuclei, the basis set is augmented with diffuse functions giving rise to a set designated as ATZP-ZORA. At the ZORA-B3LYP theoretical level, these sets are used to calculate the ionization energy and mean dipole polarizability of some atoms, bond length, dissociation energy, and harmonic vibrational frequency of diatomic molecules. Then, these results are compared with the theoretical and experimental data found in the literature. Even considering that our sets are relatively compact, they are sufficiently accurate and reliable to perform property calculations involving simultaneously electrons from the inner shell and outer shell. The performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians are evaluated and the results are also discussed.

关键词: TZP-ZORA and ATZP-ZORA basis sets, ZORA-B3LYP method, Cs-La and Hf-Rn elements, atomic and molecular properties

Abstract: Segmented all-electron basis set of triple zeta valence quality plus polarization functions (TZP) for the elements of the fifth row to be used together with the zero-order regular approximation (ZORA) is carefully constructed. To correctly describe electrons distant from atomic nuclei, the basis set is augmented with diffuse functions giving rise to a set designated as ATZP-ZORA. At the ZORA-B3LYP theoretical level, these sets are used to calculate the ionization energy and mean dipole polarizability of some atoms, bond length, dissociation energy, and harmonic vibrational frequency of diatomic molecules. Then, these results are compared with the theoretical and experimental data found in the literature. Even considering that our sets are relatively compact, they are sufficiently accurate and reliable to perform property calculations involving simultaneously electrons from the inner shell and outer shell. The performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians are evaluated and the results are also discussed.

Key words: TZP-ZORA and ATZP-ZORA basis sets, ZORA-B3LYP method, Cs-La and Hf-Rn elements, atomic and molecular properties

中图分类号: (Electronic structure and bonding characteristics)

31.15.ae

31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure) 31.15.ap (Polarizabilities and other atomic and molecular properties) 31.15.eg (Exchange-correlation functionals (in current density functional theory))

Antônio Canal Neto, Francisco E. Jorge, and Henrique R. C. da Cruz. All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn[J]. 中国物理B, 2023, 32(9): 93101-93101.

Antônio Canal Neto, Francisco E. Jorge, and Henrique R. C. da Cruz. All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn[J]. Chin. Phys. B, 2023, 32(9): 93101-93101.

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All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn

All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn

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